Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.
Compound
| ID: | 403 | |
|---|---|---|
| Name: | dodecyl (9Z)-octadec-9-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h16-17H,3-15,18-29H2,1-2H3/b17-16- |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 439.56 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 356.2 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 383.75 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 380.24 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 389.95 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 134 |
experimental value |
| 97.19 |
CN_SVM-GD: SVM-GD model for cetane number (Unreliable experimental values) |
| 89.08 |
CN_SVM-MD: SVM-MD model for cetane number (Unreliable experimental values) |
| 90.1 |
CN_NN-MD: NN-MD model for cetane number (Unreliable experimental values) |
| 115.5 |
CN_GRNN-MD: GRNN-MD model for cetane number (Unreliable experimental values) |